1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one

C26H28O4 — CID 157495437

IUPAC1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one
SMILESO=C(CCCO)CCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C26H28O4/c27-17-7-12-24(28)15-13-21-14-16-25(29-19-22-8-3-1-4-9-22)26(18-21)30-20-23-10-5-2-6-11-23/h1-6,8-11,14,16,18,27H,7,12-13,15,17,19-20H2
InChIKeyAKOBYTLMZWTLFS-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.12
Rot. Bonds12

About 1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one

1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one (PubChem CID 157495437) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one.

Molecular Properties

Compound Name1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one
PubChem CID157495437
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one
SMILESO=C(CCCO)CCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C26H28O4/c27-17-7-12-24(28)15-13-21-14-16-25(29-19-22-8-3-1-4-9-22)26(18-21)30-20-23-10-5-2-6-11-23/h1-6,8-11,14,16,18,27H,7,12-13,15,17,19-20H2
InChIKeyAKOBYTLMZWTLFS-UHFFFAOYSA-N
XLogP5.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
3-(3-methoxy-4-phenylmethoxyphenyl)propanamide
CID 18442581
4-(3-methoxy-4-phenylmethoxyphenyl)butanoic acid
CID 117484134
2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol
CID 71609182
4-[3,4-bis(3-phenylpropoxy)phenyl]butan-1-ol
CID 160796126
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
2-(4-methyl-3-phenylmethoxyphenyl)ethanol
CID 117358003
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyphenyl]propanoate
CID 11304558
1-diazo-4-(4-methoxy-3-phenylmethoxyphenyl)butan-2-one
CID 71376113
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-hydroxypropanoate
CID 23238101

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one?
The IUPAC name of 1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one (CID 157495437) is 1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one.
What is the SMILES notation for 1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one?
The canonical SMILES for 1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one is O=C(CCCO)CCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one?
The InChIKey is AKOBYTLMZWTLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4/c27-17-7-12-24(28)15-13-21-14-16-25(29-19-22-8-3-1-4-9-22)26(18-21)30-20-23-10-5-2-6-11-23/h1-6,8-11,14,16,18,27H,7,12-13,15,17,19-20H2.
What are the key properties of 1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one?
1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one has a molecular weight of 404.51 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(phenylmethoxy)phenyl]-6-hydroxyhexan-3-one is sourced from PubChem (CID 157495437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).